# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c309

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H13 F3 N3 O6 Re S'
_chemical_formula_weight         678.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1254(2)
_cell_length_b                   13.0009(2)
_cell_length_c                   13.7872(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.269(2)
_cell_angle_gamma                90.00
_cell_volume                     2220.88(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11113
_cell_measurement_theta_min      4.2775
_cell_measurement_theta_max      28.7466

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    5.636
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.2006
_exptl_absorpt_correction_T_max  0.4303
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21904
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.29
_diffrn_reflns_theta_max         25.49
_reflns_number_total             4116
_reflns_number_gt                3927
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0166P)²+1.7494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4116
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0144
_refine_ls_wR_factor_ref         0.0352
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.137289(7) 0.715702(6) -0.005466(6) 0.01266(4) Uani 1 1 d . . .
N1 N 0.20471(15) 0.67577(15) 0.15571(15) 0.0169(4) Uani 1 1 d . . .
N2 N 0.23743(15) 0.58181(14) -0.00199(15) 0.0171(4) Uani 1 1 d . . .
C1 C 0.1801(2) 0.72432(18) 0.23182(19) 0.0212(5) Uani 1 1 d . . .
H1 H 0.1232 0.7733 0.2141 0.025 Uiso 1 1 calc R . .
C2 C 0.2344(2) 0.7054(2) 0.3340(2) 0.0279(6) Uani 1 1 d . . .
H2 H 0.2160 0.7411 0.3860 0.033 Uiso 1 1 calc R . .
C3 C 0.3163(2) 0.6333(2) 0.3594(2) 0.0310(6) Uani 1 1 d . . .
H3 H 0.3556 0.6193 0.4295 0.037 Uiso 1 1 calc R . .
C4 C 0.3405(2) 0.5818(2) 0.2826(2) 0.0288(6) Uani 1 1 d . . .
H4 H 0.3962 0.5316 0.2994 0.035 Uiso 1 1 calc R . .
C5 C 0.28320(18) 0.60358(19) 0.18047(18) 0.0190(5) Uani 1 1 d . . .
C6 C 0.30095(18) 0.55086(18) 0.09298(19) 0.0194(5) Uani 1 1 d . . .
C11 C 0.24720(19) 0.53389(19) -0.0845(2) 0.0217(5) Uani 1 1 d . . .
H11 H 0.2032 0.5559 -0.1508 0.026 Uiso 1 1 calc R . .
C10 C 0.3760(2) 0.4729(2) 0.1051(2) 0.0294(6) Uani 1 1 d . . .
H10 H 0.4212 0.4531 0.1717 0.035 Uiso 1 1 calc R . .
C8 C 0.3846(2) 0.4241(2) 0.0190(2) 0.0335(7) Uani 1 1 d . . .
H8 H 0.4356 0.3704 0.0261 0.040 Uiso 1 1 calc R . .
C9 C 0.3186(2) 0.4537(2) -0.0773(2) 0.0291(6) Uani 1 1 d . . .
H9 H 0.3221 0.4199 -0.1373 0.035 Uiso 1 1 calc R . .
C12 C 0.00387(19) 0.64128(18) -0.02927(18) 0.0181(5) Uani 1 1 d . . .
O1 O -0.07651(13) 0.59857(13) -0.04548(13) 0.0239(4) Uani 1 1 d . . .
C13 C 0.08662(18) 0.75165(18) -0.14967(19) 0.0179(5) Uani 1 1 d . . .
O2 O 0.05181(14) 0.77539(13) -0.23463(13) 0.0243(4) Uani 1 1 d . . .
C14 C 0.07328(18) 0.83806(19) 0.02353(17) 0.0170(5) Uani 1 1 d . . .
O3 O 0.04331(14) 0.91272(13) 0.05059(13) 0.0226(4) Uani 1 1 d . . .
N3 N 0.29264(15) 0.79686(14) 0.02227(15) 0.0149(4) Uani 1 1 d . . .
C15 C 0.3502(2) 0.78209(17) -0.04149(19) 0.0177(5) Uani 1 1 d . . .
H15 H 0.3213 0.7391 -0.0999 0.021 Uiso 1 1 calc R . .
C16 C 0.44970(19) 0.82733(19) -0.02475(19) 0.0203(5) Uani 1 1 d . . .
H16 H 0.4890 0.8144 -0.0703 0.024 Uiso 1 1 calc R . .
C17 C 0.49158(19) 0.89145(18) 0.05854(19) 0.0204(5) Uani 1 1 d . . .
H17 H 0.5609 0.9216 0.0722 0.025 Uiso 1 1 calc R . .
C18 C 0.43084(18) 0.91154(17) 0.12255(18) 0.0174(5) Uani 1 1 d . . .
C19 C 0.33248(18) 0.86172(17) 0.10193(17) 0.0154(5) Uani 1 1 d . . .
H19 H 0.2914 0.8739 0.1460 0.019 Uiso 1 1 calc R . .
C20 C 0.46874(19) 0.98318(19) 0.20628(19) 0.0200(5) Uani 1 1 d . . .
C21 C 0.50251(19) 1.0452(2) 0.2723(2) 0.0243(6) Uani 1 1 d . . .
H21 H 0.5295 1.0948 0.3252 0.029 Uiso 1 1 calc R . .
S1 S 0.84707(5) 0.81067(5) 0.18584(5) 0.01940(13) Uani 1 1 d . . .
O4 O 0.87829(16) 0.76131(14) 0.10681(15) 0.0311(4) Uani 1 1 d . . .
O5 O 0.93479(16) 0.83027(15) 0.27942(15) 0.0359(5) Uani 1 1 d . . .
O6 O 0.75095(16) 0.77219(15) 0.20129(15) 0.0327(5) Uani 1 1 d . . .
C22 C 0.8067(2) 0.9396(2) 0.13536(19) 0.0242(6) Uani 1 1 d . . .
F1 F 0.73727(13) 0.93531(14) 0.03922(12) 0.0391(4) Uani 1 1 d . . .
F2 F 0.89046(13) 0.99633(12) 0.13292(14) 0.0391(4) Uani 1 1 d . . .
F3 F 0.75652(13) 0.99118(12) 0.18972(13) 0.0351(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C14 1.902(2) . ?
Re1 C12 1.932(2) . ?
Re1 C13 1.934(3) . ?
Re1 N1 2.1663(19) . ?
Re1 N2 2.1722(19) . ?
Re1 N3 2.2142(19) . ?
N1 C5 1.352(3) . ?
N1 C1 1.352(3) . ?
N2 C11 1.340(3) . ?
N2 C6 1.361(3) . ?
C1 C2 1.375(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.376(4) . ?
C4 C5 1.389(3) . ?
C5 C6 1.471(3) . ?
C6 C10 1.385(3) . ?
C11 C9 1.383(4) . ?
C10 C8 1.382(4) . ?
C8 C9 1.380(4) . ?
C12 O1 1.147(3) . ?
C13 O2 1.150(3) . ?
C14 O3 1.154(3) . ?
N3 C19 1.346(3) . ?
N3 C15 1.349(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.395(3) . ?
C18 C19 1.387(3) . ?
C18 C20 1.438(3) . ?
C20 C21 1.187(4) . ?
S1 O4 1.436(2) . ?
S1 O6 1.4369(19) . ?
S1 O5 1.4405(19) . ?
S1 C22 1.825(3) . ?
C22 F3 1.331(3) . ?
C22 F2 1.334(3) . ?
C22 F1 1.339(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Re1 C12 90.92(9) . . ?
C14 Re1 C13 89.32(10) . . ?
C12 Re1 C13 87.79(10) . . ?
C14 Re1 N1 92.52(9) . . ?
C12 Re1 N1 95.44(8) . . ?
C13 Re1 N1 176.25(8) . . ?
C14 Re1 N2 166.31(8) . . ?
C12 Re1 N2 96.34(8) . . ?
C13 Re1 N2 102.51(9) . . ?
N1 Re1 N2 75.28(8) . . ?
C14 Re1 N3 90.61(8) . . ?
C12 Re1 N3 178.40(8) . . ?
C13 Re1 N3 92.70(8) . . ?
N1 Re1 N3 84.02(7) . . ?
N2 Re1 N3 82.07(7) . . ?
C5 N1 C1 119.0(2) . . ?
C5 N1 Re1 116.41(16) . . ?
C1 N1 Re1 124.27(16) . . ?
C11 N2 C6 118.7(2) . . ?
C11 N2 Re1 125.50(16) . . ?
C6 N2 Re1 115.62(16) . . ?
N1 C1 C2 122.4(2) . . ?
C1 C2 C3 118.6(3) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C4 C5 119.8(2) . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 C6 115.5(2) . . ?
C4 C5 C6 123.9(2) . . ?
N2 C6 C10 121.2(2) . . ?
N2 C6 C5 116.0(2) . . ?
C10 C6 C5 122.8(2) . . ?
N2 C11 C9 122.8(2) . . ?
C8 C10 C6 119.2(3) . . ?
C9 C8 C10 119.7(2) . . ?
C8 C9 C11 118.3(3) . . ?
O1 C12 Re1 178.3(2) . . ?
O2 C13 Re1 176.4(2) . . ?
O3 C14 Re1 172.9(2) . . ?
C19 N3 C15 118.1(2) . . ?
C19 N3 Re1 121.81(15) . . ?
C15 N3 Re1 120.11(15) . . ?
N3 C15 C16 122.2(2) . . ?
C17 C16 C15 119.5(2) . . ?
C16 C17 C18 119.1(2) . . ?
C19 C18 C17 118.1(2) . . ?
C19 C18 C20 121.2(2) . . ?
C17 C18 C20 120.7(2) . . ?
N3 C19 C18 123.0(2) . . ?
C21 C20 C18 176.5(3) . . ?
O4 S1 O6 116.19(12) . . ?
O4 S1 O5 114.51(13) . . ?
O6 S1 O5 114.22(12) . . ?
O4 S1 C22 103.94(11) . . ?
O6 S1 C22 102.56(12) . . ?
O5 S1 C22 103.00(12) . . ?
F3 C22 F2 107.5(2) . . ?
F3 C22 F1 106.1(2) . . ?
F2 C22 F1 107.2(2) . . ?
F3 C22 S1 112.57(17) . . ?
F2 C22 S1 112.30(17) . . ?
F1 C22 S1 110.90(18) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 996045'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c298

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 Au F6 N3 O4 P2 Re'
_chemical_formula_weight         1190.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.46830(10)
_cell_length_b                   16.4296(2)
_cell_length_c                   26.0868(3)
_cell_angle_alpha                92.4970(10)
_cell_angle_beta                 92.6600(10)
_cell_angle_gamma                91.2060(10)
_cell_volume                     4048.77(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22219
_cell_measurement_theta_min      4.1841
_cell_measurement_theta_max      28.1528

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    6.759
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.1635
_exptl_absorpt_correction_T_max  0.7738
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60411
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.19
_diffrn_reflns_theta_max         25.50
_reflns_number_total             15009
_reflns_number_gt                12980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+2.9025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15009
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.281436(17) 0.296080(10) 0.433945(7) 0.01588(5) Uani 1 1 d . . .
C1 C 0.0865(5) 0.2866(3) 0.45037(18) 0.0237(11) Uani 1 1 d . . .
C2 C 0.3386(4) 0.2798(3) 0.50386(19) 0.0200(10) Uani 1 1 d . . .
C3 C 0.2792(4) 0.1799(3) 0.42464(18) 0.0198(10) Uani 1 1 d . . .
O1 O -0.0315(3) 0.2800(2) 0.45925(13) 0.0310(8) Uani 1 1 d . . .
O2 O 0.3756(3) 0.27183(19) 0.54571(13) 0.0244(7) Uani 1 1 d . . .
O3 O 0.2812(3) 0.10955(19) 0.42481(13) 0.0288(8) Uani 1 1 d . . .
N1 N 0.3145(4) 0.4266(2) 0.44781(14) 0.0173(8) Uani 1 1 d . . .
N2 N 0.4951(3) 0.3205(2) 0.41122(14) 0.0159(8) Uani 1 1 d . . .
C4 C 0.2260(5) 0.4752(3) 0.47228(18) 0.0219(10) Uani 1 1 d . . .
H4 H 0.1436 0.4515 0.4855 0.026 Uiso 1 1 calc R . .
C5 C 0.2487(5) 0.5579(3) 0.47926(18) 0.0235(11) Uani 1 1 d . . .
H5 H 0.1832 0.5906 0.4969 0.028 Uiso 1 1 calc R . .
C6 C 0.3677(5) 0.5924(3) 0.46032(19) 0.0248(11) Uani 1 1 d . . .
H6 H 0.3846 0.6496 0.4638 0.030 Uiso 1 1 calc R . .
C7 C 0.4630(5) 0.5425(3) 0.43594(18) 0.0220(10) Uani 1 1 d . . .
H7 H 0.5466 0.5653 0.4231 0.026 Uiso 1 1 calc R . .
C8 C 0.4357(4) 0.4597(3) 0.43035(16) 0.0166(9) Uani 1 1 d . . .
C9 C 0.5351(4) 0.4001(3) 0.40952(16) 0.0170(9) Uani 1 1 d . . .
C10 C 0.6646(5) 0.4222(3) 0.39102(17) 0.0216(10) Uani 1 1 d . . .
H10 H 0.6906 0.4781 0.3892 0.026 Uiso 1 1 calc R . .
C11 C 0.7552(5) 0.3628(3) 0.37532(17) 0.0250(11) Uani 1 1 d . . .
H11 H 0.8437 0.3774 0.3622 0.030 Uiso 1 1 calc R . .
C12 C 0.7167(5) 0.2820(3) 0.37878(17) 0.0222(10) Uani 1 1 d . . .
H12 H 0.7791 0.2400 0.3692 0.027 Uiso 1 1 calc R . .
C13 C 0.5856(4) 0.2637(3) 0.39649(17) 0.0180(10) Uani 1 1 d . . .
H13 H 0.5581 0.2080 0.3983 0.022 Uiso 1 1 calc R . .
N3 N 0.2208(3) 0.3299(2) 0.35312(14) 0.0156(8) Uani 1 1 d . . .
C22 C 0.1440(4) 0.3978(3) 0.34726(18) 0.0191(10) Uani 1 1 d . . .
H22 H 0.1148 0.4263 0.3773 0.023 Uiso 1 1 calc R . .
C23 C 0.1059(5) 0.4278(3) 0.30049(19) 0.0241(11) Uani 1 1 d . . .
H23 H 0.0505 0.4752 0.2984 0.029 Uiso 1 1 calc R . .
C24 C 0.1497(5) 0.3877(3) 0.25612(19) 0.0271(11) Uani 1 1 d . . .
H24 H 0.1267 0.4075 0.2232 0.032 Uiso 1 1 calc R . .
C25 C 0.2271(5) 0.3186(3) 0.26132(18) 0.0246(11) Uani 1 1 d . . .
H25 H 0.2587 0.2903 0.2316 0.029 Uiso 1 1 calc R . .
C26 C 0.2601(4) 0.2893(3) 0.30980(17) 0.0179(9) Uani 1 1 d . . .
C27 C 0.3341(5) 0.2149(3) 0.31346(17) 0.0194(10) Uani 1 1 d . . .
C28 C 0.3923(5) 0.1511(3) 0.31392(17) 0.0195(10) Uani 1 1 d . . .
Au1 Au 0.482680(17) 0.046031(10) 0.330223(7) 0.01846(5) Uani 1 1 d . . .
P1 P 0.57987(12) -0.07105(7) 0.35673(5) 0.0171(2) Uani 1 1 d . . .
C31 C 0.6003(4) -0.1469(3) 0.30508(18) 0.0196(10) Uani 1 1 d . . .
C32 C 0.5514(5) -0.1293(3) 0.25574(19) 0.0261(11) Uani 1 1 d . . .
H32 H 0.5051 -0.0795 0.2500 0.031 Uiso 1 1 calc R . .
C33 C 0.5704(5) -0.1843(3) 0.2150(2) 0.0311(12) Uani 1 1 d . . .
H33 H 0.5363 -0.1726 0.1814 0.037 Uiso 1 1 calc R . .
C34 C 0.6386(5) -0.2559(3) 0.22330(19) 0.0271(11) Uani 1 1 d . . .
H34 H 0.6529 -0.2931 0.1952 0.033 Uiso 1 1 calc R . .
C35 C 0.6863(5) -0.2740(3) 0.2720(2) 0.0261(11) Uani 1 1 d . . .
H35 H 0.7333 -0.3237 0.2774 0.031 Uiso 1 1 calc R . .
C36 C 0.6662(5) -0.2199(3) 0.31361(19) 0.0257(11) Uani 1 1 d . . .
H36 H 0.6974 -0.2330 0.3474 0.031 Uiso 1 1 calc R . .
C41 C 0.4703(4) -0.1174(3) 0.40361(19) 0.0206(10) Uani 1 1 d . . .
C42 C 0.3645(4) -0.1739(3) 0.3877(2) 0.0244(11) Uani 1 1 d . . .
H42 H 0.3531 -0.1917 0.3526 0.029 Uiso 1 1 calc R . .
C43 C 0.2749(5) -0.2045(3) 0.4238(2) 0.0311(12) Uani 1 1 d . . .
H43 H 0.2020 -0.2430 0.4130 0.037 Uiso 1 1 calc R . .
C44 C 0.2911(5) -0.1796(3) 0.4743(2) 0.0314(12) Uani 1 1 d . . .
H44 H 0.2308 -0.2017 0.4985 0.038 Uiso 1 1 calc R . .
C45 C 0.3948(5) -0.1224(3) 0.4904(2) 0.0297(12) Uani 1 1 d . . .
H45 H 0.4045 -0.1045 0.5255 0.036 Uiso 1 1 calc R . .
C46 C 0.4841(5) -0.0914(3) 0.45536(19) 0.0236(11) Uani 1 1 d . . .
H46 H 0.5554 -0.0521 0.4665 0.028 Uiso 1 1 calc R . .
C51 C 0.7518(4) -0.0531(3) 0.38938(16) 0.0164(9) Uani 1 1 d . . .
C52 C 0.8162(5) -0.1108(3) 0.41971(18) 0.0233(10) Uani 1 1 d . . .
H52 H 0.7684 -0.1611 0.4245 0.028 Uiso 1 1 calc R . .
C53 C 0.9482(5) -0.0956(3) 0.44279(18) 0.0242(11) Uani 1 1 d . . .
H53 H 0.9907 -0.1351 0.4637 0.029 Uiso 1 1 calc R . .
C54 C 1.0192(5) -0.0231(3) 0.43562(19) 0.0284(12) Uani 1 1 d . . .
H54 H 1.1112 -0.0133 0.4510 0.034 Uiso 1 1 calc R . .
C55 C 0.9564(5) 0.0354(3) 0.40593(19) 0.0265(11) Uani 1 1 d . . .
H55 H 1.0045 0.0857 0.4013 0.032 Uiso 1 1 calc R . .
C56 C 0.8230(5) 0.0201(3) 0.38302(18) 0.0233(10) Uani 1 1 d . . .
H56 H 0.7798 0.0602 0.3627 0.028 Uiso 1 1 calc R . .
Re2 Re 0.760252(18) 0.369517(10) 0.067685(7) 0.01692(5) Uani 1 1 d . . .
C57 C 0.5671(5) 0.3538(3) 0.04299(18) 0.0250(11) Uani 1 1 d . . .
C58 C 0.7238(5) 0.4836(3) 0.07640(18) 0.0232(10) Uani 1 1 d . . .
C59 C 0.8145(5) 0.3914(3) 0.00000(19) 0.0225(10) Uani 1 1 d . . .
O4 O 0.4517(4) 0.3434(2) 0.02801(14) 0.0363(9) Uani 1 1 d . . .
O5 O 0.7017(4) 0.5525(2) 0.07813(14) 0.0346(9) Uani 1 1 d . . .
O6 O 0.8514(4) 0.4077(2) -0.03971(13) 0.0314(8) Uani 1 1 d . . .
N4 N 0.8243(4) 0.2433(2) 0.06131(14) 0.0198(8) Uani 1 1 d . . .
N5 N 0.9817(4) 0.3708(2) 0.09382(14) 0.0180(8) Uani 1 1 d . . .
C60 C 0.7415(5) 0.1812(3) 0.04091(17) 0.0223(10) Uani 1 1 d . . .
H60 H 0.6479 0.1923 0.0289 0.027 Uiso 1 1 calc R . .
C61 C 0.7876(5) 0.1020(3) 0.03684(19) 0.0303(12) Uani 1 1 d . . .
H61 H 0.7269 0.0596 0.0220 0.036 Uiso 1 1 calc R . .
C62 C 0.9218(5) 0.0855(3) 0.0544(2) 0.0304(12) Uani 1 1 d . . .
H62 H 0.9558 0.0315 0.0519 0.036 Uiso 1 1 calc R . .
C63 C 1.0071(5) 0.1481(3) 0.07597(19) 0.0259(11) Uani 1 1 d . . .
H63 H 1.0998 0.1372 0.0891 0.031 Uiso 1 1 calc R . .
C64 C 0.9581(5) 0.2262(3) 0.07852(17) 0.0192(10) Uani 1 1 d . . .
C65 C 1.0457(5) 0.2976(3) 0.09726(17) 0.0185(10) Uani 1 1 d . . .
C66 C 1.1859(5) 0.2930(3) 0.11418(18) 0.0232(10) Uani 1 1 d . . .
H66 H 1.2282 0.2415 0.1175 0.028 Uiso 1 1 calc R . .
C67 C 1.2638(5) 0.3638(3) 0.12628(18) 0.0255(11) Uani 1 1 d . . .
H67 H 1.3596 0.3615 0.1386 0.031 Uiso 1 1 calc R . .
C68 C 1.2009(5) 0.4376(3) 0.12017(18) 0.0245(11) Uani 1 1 d . . .
H68 H 1.2537 0.4871 0.1266 0.029 Uiso 1 1 calc R . .
C69 C 1.0602(5) 0.4387(3) 0.10464(16) 0.0191(10) Uani 1 1 d . . .
H69 H 1.0167 0.4900 0.1014 0.023 Uiso 1 1 calc R . .
N6 N 0.7056(4) 0.3380(2) 0.14725(14) 0.0172(8) Uani 1 1 d . . .
C72 C 0.6278(4) 0.2691(3) 0.15224(17) 0.0184(10) Uani 1 1 d . . .
H72 H 0.5990 0.2377 0.1220 0.022 Uiso 1 1 calc R . .
C73 C 0.5879(5) 0.2421(3) 0.19907(18) 0.0231(10) Uani 1 1 d . . .
H73 H 0.5307 0.1941 0.2005 0.028 Uiso 1 1 calc R . .
C74 C 0.6321(5) 0.2855(3) 0.24350(19) 0.0271(11) Uani 1 1 d . . .
H74 H 0.6088 0.2674 0.2762 0.033 Uiso 1 1 calc R . .
C75 C 0.7107(5) 0.3556(3) 0.23908(19) 0.0249(11) Uani 1 1 d . . .
H75 H 0.7421 0.3866 0.2692 0.030 Uiso 1 1 calc R . .
C76 C 0.7453(5) 0.3822(3) 0.19093(17) 0.0189(10) Uani 1 1 d . . .
C77 C 0.8192(5) 0.4586(3) 0.18812(17) 0.0187(10) Uani 1 1 d . . .
C78 C 0.8733(5) 0.5256(3) 0.19106(18) 0.0216(10) Uani 1 1 d . . .
Au2 Au 0.959904(17) 0.635633(10) 0.182515(7) 0.01826(5) Uani 1 1 d . . .
P2 P 1.05470(12) 0.75817(7) 0.16259(5) 0.0166(2) Uani 1 1 d . . .
C81 C 1.0895(4) 0.8325(3) 0.21557(17) 0.0171(9) Uani 1 1 d . . .
C82 C 1.0404(5) 0.8172(3) 0.26357(18) 0.0243(11) Uani 1 1 d . . .
H82 H 0.9906 0.7677 0.2688 0.029 Uiso 1 1 calc R . .
C83 C 1.0639(5) 0.8742(3) 0.30376(19) 0.0293(12) Uani 1 1 d . . .
H83 H 1.0287 0.8643 0.3365 0.035 Uiso 1 1 calc R . .
C84 C 1.1384(5) 0.9455(3) 0.29644(19) 0.0295(12) Uani 1 1 d . . .
H84 H 1.1557 0.9840 0.3244 0.035 Uiso 1 1 calc R . .
C85 C 1.1878(5) 0.9611(3) 0.24900(19) 0.0272(11) Uani 1 1 d . . .
H85 H 1.2381 1.0106 0.2441 0.033 Uiso 1 1 calc R . .
C86 C 1.1640(5) 0.9047(3) 0.20829(18) 0.0209(10) Uani 1 1 d . . .
H86 H 1.1984 0.9152 0.1755 0.025 Uiso 1 1 calc R . .
C91 C 0.9364(4) 0.8078(3) 0.11729(17) 0.0184(10) Uani 1 1 d . . .
C92 C 0.8595(5) 0.8742(3) 0.13177(18) 0.0232(10) Uani 1 1 d . . .
H92 H 0.8729 0.8978 0.1656 0.028 Uiso 1 1 calc R . .
C93 C 0.7628(5) 0.9071(3) 0.0976(2) 0.0277(11) Uani 1 1 d . . .
H93 H 0.7103 0.9531 0.1080 0.033 Uiso 1 1 calc R . .
C94 C 0.7424(5) 0.8734(3) 0.04835(19) 0.0244(11) Uani 1 1 d . . .
H94 H 0.6768 0.8963 0.0247 0.029 Uiso 1 1 calc R . .
C95 C 0.8179(5) 0.8062(3) 0.03377(18) 0.0270(11) Uani 1 1 d . . .
H95 H 0.8043 0.7829 -0.0001 0.032 Uiso 1 1 calc R . .
C96 C 0.9133(5) 0.7721(3) 0.06798(18) 0.0241(11) Uani 1 1 d . . .
H96 H 0.9627 0.7247 0.0580 0.029 Uiso 1 1 calc R . .
C101 C 1.2202(4) 0.7455(3) 0.13083(17) 0.0169(9) Uani 1 1 d . . .
C102 C 1.2751(5) 0.8035(3) 0.09958(17) 0.0200(10) Uani 1 1 d . . .
H102 H 1.2229 0.8507 0.0922 0.024 Uiso 1 1 calc R . .
C103 C 1.4059(5) 0.7925(3) 0.07923(17) 0.0243(11) Uani 1 1 d . . .
H103 H 1.4443 0.8326 0.0583 0.029 Uiso 1 1 calc R . .
C104 C 1.4814(5) 0.7230(3) 0.08916(18) 0.0241(11) Uani 1 1 d . . .
H104 H 1.5713 0.7158 0.0752 0.029 Uiso 1 1 calc R . .
C105 C 1.4265(5) 0.6648(3) 0.11908(19) 0.0241(11) Uani 1 1 d . . .
H105 H 1.4774 0.6167 0.1250 0.029 Uiso 1 1 calc R . .
C106 C 1.2968(5) 0.6760(3) 0.14073(18) 0.0214(10) Uani 1 1 d . . .
H106 H 1.2603 0.6363 0.1623 0.026 Uiso 1 1 calc R . .
P3 P 0.06242(12) 0.38805(8) 0.61442(5) 0.0226(3) Uani 1 1 d . . .
F1 F 0.0259(4) 0.3478(2) 0.55965(13) 0.0640(11) Uani 1 1 d . . .
F2 F 0.2270(3) 0.38099(18) 0.60611(15) 0.0523(10) Uani 1 1 d . . .
F3 F 0.0622(3) 0.3018(2) 0.63730(17) 0.0694(13) Uani 1 1 d . . .
F4 F 0.1027(4) 0.4321(3) 0.66749(16) 0.1004(19) Uani 1 1 d . . .
F5 F -0.1016(3) 0.3977(2) 0.62251(12) 0.0450(8) Uani 1 1 d . . .
F6 F 0.0616(3) 0.4752(2) 0.58957(19) 0.0733(14) Uani 1 1 d . . .
P4 P 0.40294(13) 0.05234(7) 0.10636(5) 0.0225(3) Uani 1 1 d . . .
F7 F 0.3359(3) 0.10134(18) 0.15347(12) 0.0367(7) Uani 1 1 d . . .
F8 F 0.5575(3) 0.08577(16) 0.12546(11) 0.0274(6) Uani 1 1 d . . .
F9 F 0.3831(3) 0.13173(17) 0.07290(12) 0.0390(7) Uani 1 1 d . . .
F10 F 0.4698(3) 0.00530(17) 0.05859(11) 0.0359(7) Uani 1 1 d . . .
F11 F 0.2487(3) 0.01904(18) 0.08732(13) 0.0430(8) Uani 1 1 d . . .
F12 F 0.4240(3) -0.02482(17) 0.14041(12) 0.0362(7) Uani 1 1 d . . .
C107 C 0.9798(9) 0.1558(5) 0.2158(3) 0.083(3) Uani 1 1 d . . .
H10A H 0.9251 0.1825 0.1888 0.125 Uiso 1 1 calc R . .
H10B H 1.0294 0.1096 0.2007 0.125 Uiso 1 1 calc R . .
H10C H 1.0489 0.1948 0.2326 0.125 Uiso 1 1 calc R . .
C108 C 0.8834(6) 0.1263(3) 0.2542(2) 0.0368(13) Uani 1 1 d . . .
C109 C 0.7958(6) 0.0519(4) 0.2386(2) 0.0458(15) Uani 1 1 d . . .
H10D H 0.8544 0.0036 0.2409 0.069 Uiso 1 1 calc R . .
H10E H 0.7582 0.0561 0.2032 0.069 Uiso 1 1 calc R . .
H10F H 0.7172 0.0472 0.2616 0.069 Uiso 1 1 calc R . .
O7 O 0.8753(5) 0.1613(2) 0.29562(16) 0.0495(11) Uani 1 1 d . . .
C110 C 0.5057(8) 0.5308(5) 0.2909(3) 0.072(2) Uani 1 1 d . . .
H11A H 0.4668 0.4954 0.3163 0.109 Uiso 1 1 calc R . .
H11B H 0.5579 0.5768 0.3087 0.109 Uiso 1 1 calc R . .
H11C H 0.5697 0.4997 0.2695 0.109 Uiso 1 1 calc R . .
C111 C 0.3880(6) 0.5622(3) 0.2579(2) 0.0381(14) Uani 1 1 d . . .
C112 C 0.3100(6) 0.6335(4) 0.2790(2) 0.0484(16) Uani 1 1 d . . .
H11D H 0.3669 0.6835 0.2760 0.073 Uiso 1 1 calc R . .
H11E H 0.2925 0.6259 0.3152 0.073 Uiso 1 1 calc R . .
H11F H 0.2196 0.6380 0.2596 0.073 Uiso 1 1 calc R . .
O8 O 0.3591(5) 0.5303(2) 0.21643(16) 0.0546(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C2 1.910(5) . ?
Re1 C3 1.913(5) . ?
Re1 C1 1.919(5) . ?
Re1 N2 2.169(3) . ?
Re1 N1 2.172(4) . ?
Re1 N3 2.255(3) . ?
C1 O1 1.155(5) . ?
C2 O2 1.145(5) . ?
C3 O3 1.157(5) . ?
N1 C4 1.334(6) . ?
N1 C8 1.365(5) . ?
N2 C13 1.337(5) . ?
N2 C9 1.357(5) . ?
C4 C5 1.375(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.389(6) . ?
C7 C8 1.380(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.386(6) . ?
C10 C11 1.374(6) . ?
C11 C12 1.378(7) . ?
C12 C13 1.377(6) . ?
N3 C22 1.356(5) . ?
N3 C26 1.358(6) . ?
C22 C23 1.371(6) . ?
C23 C24 1.391(7) . ?
C24 C25 1.373(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.426(6) . ?
C27 C28 1.194(6) . ?
C28 Au1 1.997(5) . ?
Au1 P1 2.2708(11) . ?
P1 C51 1.814(4) . ?
P1 C31 1.814(5) . ?
P1 C41 1.822(5) . ?
C31 C36 1.386(6) . ?
C31 C32 1.392(6) . ?
C32 C33 1.386(7) . ?
C33 C34 1.374(7) . ?
C34 C35 1.376(7) . ?
C35 C36 1.395(7) . ?
C41 C42 1.388(6) . ?
C41 C46 1.398(7) . ?
C42 C43 1.398(7) . ?
C43 C44 1.363(7) . ?
C44 C45 1.384(7) . ?
C45 C46 1.380(6) . ?
C51 C56 1.386(6) . ?
C51 C52 1.394(6) . ?
C52 C53 1.376(6) . ?
C53 C54 1.378(7) . ?
C54 C55 1.387(7) . ?
C55 C56 1.385(6) . ?
Re2 C59 1.908(5) . ?
Re2 C57 1.919(5) . ?
Re2 C58 1.919(5) . ?
Re2 N4 2.174(4) . ?
Re2 N5 2.174(4) . ?
Re2 N6 2.242(4) . ?
C57 O4 1.150(6) . ?
C58 O5 1.154(5) . ?
C59 O6 1.149(6) . ?
N4 C60 1.349(5) . ?
N4 C64 1.363(6) . ?
N5 C69 1.340(5) . ?
N5 C65 1.363(5) . ?
C60 C61 1.383(7) . ?
C61 C62 1.368(7) . ?
C62 C63 1.377(7) . ?
C63 C64 1.375(6) . ?
C64 C65 1.474(6) . ?
C65 C66 1.383(6) . ?
C66 C67 1.380(6) . ?
C67 C68 1.376(7) . ?
C68 C69 1.374(6) . ?
N6 C72 1.351(5) . ?
N6 C76 1.357(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.378(6) . ?
C74 C75 1.370(6) . ?
C75 C76 1.398(6) . ?
C76 C77 1.431(6) . ?
C77 C78 1.202(6) . ?
C78 Au2 1.995(5) . ?
Au2 P2 2.2776(11) . ?
P2 C81 1.817(4) . ?
P2 C101 1.818(4) . ?
P2 C91 1.821(5) . ?
C81 C82 1.387(6) . ?
C81 C86 1.392(6) . ?
C82 C83 1.382(7) . ?
C83 C84 1.379(7) . ?
C84 C85 1.376(7) . ?
C85 C86 1.386(6) . ?
C91 C92 1.373(6) . ?
C91 C96 1.396(6) . ?
C92 C93 1.383(6) . ?
C93 C94 1.379(7) . ?
C94 C95 1.377(7) . ?
C95 C96 1.384(6) . ?
C101 C102 1.390(6) . ?
C101 C106 1.392(6) . ?
C102 C103 1.382(6) . ?
C103 C104 1.386(7) . ?
C104 C105 1.369(7) . ?
C105 C106 1.388(6) . ?
P3 F3 1.561(3) . ?
P3 F4 1.561(4) . ?
P3 F1 1.569(3) . ?
P3 F5 1.587(3) . ?
P3 F2 1.590(3) . ?
P3 F6 1.598(4) . ?
P4 F12 1.590(3) . ?
P4 F11 1.599(3) . ?
P4 F10 1.600(3) . ?
P4 F8 1.602(3) . ?
P4 F7 1.603(3) . ?
P4 F9 1.610(3) . ?
C107 C108 1.476(9) . ?
C108 O7 1.207(6) . ?
C108 C109 1.493(8) . ?
C110 C111 1.492(8) . ?
C111 O8 1.198(6) . ?
C111 C112 1.497(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 86.32(18) . . ?
C2 Re1 C1 90.33(19) . . ?
C3 Re1 C1 87.34(19) . . ?
C2 Re1 N2 93.92(16) . . ?
C3 Re1 N2 98.41(16) . . ?
C1 Re1 N2 173.05(17) . . ?
C2 Re1 N1 89.56(16) . . ?
C3 Re1 N1 172.08(15) . . ?
C1 Re1 N1 99.46(17) . . ?
N2 Re1 N1 75.11(13) . . ?
C2 Re1 N3 173.68(15) . . ?
C3 Re1 N3 99.83(16) . . ?
C1 Re1 N3 91.39(16) . . ?
N2 Re1 N3 83.82(12) . . ?
N1 Re1 N3 84.17(13) . . ?
O1 C1 Re1 178.5(4) . . ?
O2 C2 Re1 178.1(4) . . ?
O3 C3 Re1 172.4(4) . . ?
C4 N1 C8 118.8(4) . . ?
C4 N1 Re1 124.6(3) . . ?
C8 N1 Re1 116.6(3) . . ?
C13 N2 C9 118.6(4) . . ?
C13 N2 Re1 124.9(3) . . ?
C9 N2 Re1 116.4(3) . . ?
N1 C4 C5 123.0(4) . . ?
C6 C5 C4 118.7(4) . . ?
C5 C6 C7 119.1(4) . . ?
C8 C7 C6 119.8(4) . . ?
N1 C8 C7 120.5(4) . . ?
N1 C8 C9 115.0(4) . . ?
C7 C8 C9 124.4(4) . . ?
N2 C9 C10 120.8(4) . . ?
N2 C9 C8 116.0(4) . . ?
C10 C9 C8 123.2(4) . . ?
C11 C10 C9 119.7(4) . . ?
C10 C11 C12 119.5(4) . . ?
C13 C12 C11 118.3(4) . . ?
N2 C13 C12 123.1(4) . . ?
C22 N3 C26 117.4(4) . . ?
C22 N3 Re1 117.5(3) . . ?
C26 N3 Re1 125.1(3) . . ?
N3 C22 C23 123.8(4) . . ?
C22 C23 C24 118.9(4) . . ?
C25 C24 C23 118.1(4) . . ?
C24 C25 C26 120.8(4) . . ?
N3 C26 C25 121.0(4) . . ?
N3 C26 C27 119.9(4) . . ?
C25 C26 C27 119.1(4) . . ?
C28 C27 C26 176.3(5) . . ?
C27 C28 Au1 168.1(4) . . ?
C28 Au1 P1 174.47(13) . . ?
C51 P1 C31 107.73(19) . . ?
C51 P1 C41 105.4(2) . . ?
C31 P1 C41 107.2(2) . . ?
C51 P1 Au1 112.14(15) . . ?
C31 P1 Au1 113.61(15) . . ?
C41 P1 Au1 110.30(14) . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 P1 121.5(4) . . ?
C32 C31 P1 118.4(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 119.9(5) . . ?
C33 C34 C35 120.4(5) . . ?
C34 C35 C36 120.4(5) . . ?
C31 C36 C35 119.2(5) . . ?
C42 C41 C46 119.3(4) . . ?
C42 C41 P1 120.3(4) . . ?
C46 C41 P1 120.2(3) . . ?
C41 C42 C43 119.5(5) . . ?
C44 C43 C42 120.6(5) . . ?
C43 C44 C45 120.3(5) . . ?
C46 C45 C44 119.9(5) . . ?
C45 C46 C41 120.3(4) . . ?
C56 C51 C52 118.8(4) . . ?
C56 C51 P1 118.7(3) . . ?
C52 C51 P1 122.4(3) . . ?
C53 C52 C51 120.6(4) . . ?
C52 C53 C54 120.2(5) . . ?
C53 C54 C55 120.1(4) . . ?
C56 C55 C54 119.6(4) . . ?
C55 C56 C51 120.7(4) . . ?
C59 Re2 C57 90.34(19) . . ?
C59 Re2 C58 87.10(19) . . ?
C57 Re2 C58 87.90(19) . . ?
C59 Re2 N4 93.13(16) . . ?
C57 Re2 N4 98.26(17) . . ?
C58 Re2 N4 173.83(16) . . ?
C59 Re2 N5 89.85(17) . . ?
C57 Re2 N5 172.74(17) . . ?
C58 Re2 N5 99.35(16) . . ?
N4 Re2 N5 74.49(13) . . ?
C59 Re2 N6 176.68(16) . . ?
C57 Re2 N6 91.47(16) . . ?
C58 Re2 N6 95.74(17) . . ?
N4 Re2 N6 83.86(13) . . ?
N5 Re2 N6 87.99(13) . . ?
O4 C57 Re2 179.1(4) . . ?
O5 C58 Re2 175.4(4) . . ?
O6 C59 Re2 176.6(4) . . ?
C60 N4 C64 117.9(4) . . ?
C60 N4 Re2 124.5(3) . . ?
C64 N4 Re2 117.6(3) . . ?
C69 N5 C65 118.2(4) . . ?
C69 N5 Re2 124.3(3) . . ?
C65 N5 Re2 117.5(3) . . ?
N4 C60 C61 122.5(4) . . ?
C62 C61 C60 119.0(5) . . ?
C61 C62 C63 119.1(5) . . ?
C64 C63 C62 120.0(5) . . ?
N4 C64 C63 121.3(4) . . ?
N4 C64 C65 115.1(4) . . ?
C63 C64 C65 123.5(4) . . ?
N5 C65 C66 121.1(4) . . ?
N5 C65 C64 115.1(4) . . ?
C66 C65 C64 123.6(4) . . ?
C67 C66 C65 119.6(4) . . ?
C68 C67 C66 119.0(4) . . ?
C69 C68 C67 118.9(4) . . ?
N5 C69 C68 123.0(4) . . ?
C72 N6 C76 117.3(4) . . ?
C72 N6 Re2 117.4(3) . . ?
C76 N6 Re2 125.3(3) . . ?
N6 C72 C73 123.5(4) . . ?
C74 C73 C72 119.2(4) . . ?
C75 C74 C73 118.0(5) . . ?
C74 C75 C76 121.0(4) . . ?
N6 C76 C75 121.0(4) . . ?
N6 C76 C77 120.1(4) . . ?
C75 C76 C77 118.9(4) . . ?
C78 C77 C76 172.1(5) . . ?
C77 C78 Au2 169.9(4) . . ?
C78 Au2 P2 173.24(13) . . ?
C81 P2 C101 106.78(19) . . ?
C81 P2 C91 105.4(2) . . ?
C101 P2 C91 106.1(2) . . ?
C81 P2 Au2 116.62(15) . . ?
C101 P2 Au2 111.17(14) . . ?
C91 P2 Au2 110.14(14) . . ?
C82 C81 C86 119.8(4) . . ?
C82 C81 P2 119.6(3) . . ?
C86 C81 P2 120.6(3) . . ?
C83 C82 C81 119.9(4) . . ?
C84 C83 C82 120.1(5) . . ?
C85 C84 C83 120.5(5) . . ?
C84 C85 C86 120.0(5) . . ?
C85 C86 C81 119.8(4) . . ?
C92 C91 C96 119.3(4) . . ?
C92 C91 P2 121.9(4) . . ?
C96 C91 P2 118.5(3) . . ?
C91 C92 C93 120.6(4) . . ?
C94 C93 C92 120.2(5) . . ?
C95 C94 C93 119.5(4) . . ?
C94 C95 C96 120.7(4) . . ?
C95 C96 C91 119.6(4) . . ?
C102 C101 C106 119.5(4) . . ?
C102 C101 P2 122.8(3) . . ?
C106 C101 P2 117.6(3) . . ?
C103 C102 C101 119.8(4) . . ?
C102 C103 C104 120.3(5) . . ?
C105 C104 C103 120.2(4) . . ?
C104 C105 C106 120.2(4) . . ?
C105 C106 C101 120.0(4) . . ?
F3 P3 F4 93.1(3) . . ?
F3 P3 F1 89.7(2) . . ?
F4 P3 F1 176.8(3) . . ?
F3 P3 F5 92.07(18) . . ?
F4 P3 F5 91.9(2) . . ?
F1 P3 F5 89.39(19) . . ?
F3 P3 F2 89.43(18) . . ?
F4 P3 F2 87.6(2) . . ?
F1 P3 F2 91.0(2) . . ?
F5 P3 F2 178.44(19) . . ?
F3 P3 F6 178.5(3) . . ?
F4 P3 F6 88.4(3) . . ?
F1 P3 F6 88.8(2) . . ?
F5 P3 F6 87.88(17) . . ?
F2 P3 F6 90.63(17) . . ?
F12 P4 F11 90.38(16) . . ?
F12 P4 F10 90.78(17) . . ?
F11 P4 F10 90.34(16) . . ?
F12 P4 F8 89.65(15) . . ?
F11 P4 F8 179.9(2) . . ?
F10 P4 F8 89.70(15) . . ?
F12 P4 F7 90.55(17) . . ?
F11 P4 F7 89.78(16) . . ?
F10 P4 F7 178.67(18) . . ?
F8 P4 F7 90.18(15) . . ?
F12 P4 F9 178.75(18) . . ?
F11 P4 F9 90.52(17) . . ?
F10 P4 F9 90.08(17) . . ?
F8 P4 F9 89.45(16) . . ?
F7 P4 F9 88.59(17) . . ?
O7 C108 C107 121.5(6) . . ?
O7 C108 C109 122.2(5) . . ?
C107 C108 C109 116.3(5) . . ?
O8 C111 C110 120.1(6) . . ?
O8 C111 C112 122.8(5) . . ?
C110 C111 C112 117.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 996046'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c352

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H28 Au F3 N4 O6 P Re S'
_chemical_formula_weight         1139.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9054(4)
_cell_length_b                   9.0770(5)
_cell_length_c                   22.9630(8)
_cell_angle_alpha                84.156(4)
_cell_angle_beta                 88.572(3)
_cell_angle_gamma                88.527(4)
_cell_volume                     1845.48(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10443
_cell_measurement_theta_min      4.5060
_cell_measurement_theta_max      27.9450

_exptl_crystal_description       yellow
_exptl_crystal_colour            needle
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    7.415
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.1388
_exptl_absorpt_correction_T_max  0.7558
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27131
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6799
_reflns_number_gt                5793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The data for this compound is not very good because of the presence of a non 
 solved twin crystal. All the atoms with the exception of Au has been refined
 isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+221.9095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6799
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2280
_refine_ls_wR_factor_gt          0.2213
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.37110(8) 0.19956(8) 0.01722(3) 0.0158(2) Uani 1 1 d . . .
C1 C 0.428(2) 0.098(2) 0.0951(9) 0.017(4) Uiso 1 1 d . . .
C2 C 0.464(2) 0.051(2) 0.1437(9) 0.018(4) Uiso 1 1 d . . .
C3 C 0.506(2) -0.009(2) 0.2006(9) 0.017(4) Uiso 1 1 d . . .
C4 C 0.454(2) -0.131(2) 0.2368(9) 0.021(4) Uiso 1 1 d . . .
H4 H 0.3790 -0.1959 0.2269 0.025 Uiso 1 1 calc R . .
C5 C 0.626(2) -0.034(2) 0.2841(9) 0.017(4) Uiso 1 1 d . . .
H5 H 0.6951 -0.0180 0.3135 0.021 Uiso 1 1 calc R . .
C6 C 0.703(2) 0.181(2) 0.2143(9) 0.019(4) Uiso 1 1 d . . .
H6A H 0.6375 0.2694 0.2145 0.028 Uiso 1 1 calc R . .
H6B H 0.7440 0.1740 0.1747 0.028 Uiso 1 1 calc R . .
H6C H 0.7851 0.1874 0.2414 0.028 Uiso 1 1 calc R . .
N1 N 0.5280(18) -0.1425(18) 0.2887(7) 0.016(3) Uiso 1 1 d . . .
N2 N 0.6153(18) 0.0489(17) 0.2329(7) 0.016(3) Uiso 1 1 d . . .
Re1 Re 0.45983(8) -0.29033(8) 0.36472(3) 0.0138(2) Uiso 1 1 d . . .
C7 C 0.258(2) -0.260(2) 0.3371(8) 0.012(4) Uiso 1 1 d . . .
C8 C 0.474(3) -0.460(3) 0.3200(10) 0.029(5) Uiso 1 1 d . . .
C9 C 0.389(2) -0.413(2) 0.4320(9) 0.016(4) Uiso 1 1 d . . .
O1 O 0.1332(17) -0.2606(17) 0.3233(7) 0.027(3) Uiso 1 1 d . . .
O2 O 0.4977(18) -0.5654(17) 0.2985(7) 0.029(3) Uiso 1 1 d . . .
O3 O 0.3401(17) -0.4864(16) 0.4705(7) 0.025(3) Uiso 1 1 d . . .
N3 N 0.6877(18) -0.2949(18) 0.3970(7) 0.017(3) Uiso 1 1 d . . .
N4 N 0.4790(18) -0.0871(17) 0.4072(7) 0.015(3) Uiso 1 1 d . . .
C10 C 0.786(2) -0.407(2) 0.3942(9) 0.021(4) Uiso 1 1 d . . .
H10 H 0.7632 -0.4843 0.3710 0.025 Uiso 1 1 calc R . .
C11 C 0.922(2) -0.417(2) 0.4240(9) 0.021(4) Uiso 1 1 d . . .
H11 H 0.9864 -0.5018 0.4227 0.026 Uiso 1 1 calc R . .
C12 C 0.960(2) -0.301(2) 0.4556(9) 0.021(4) Uiso 1 1 d . . .
H12 H 1.0525 -0.3027 0.4752 0.025 Uiso 1 1 calc R . .
C13 C 0.861(2) -0.185(2) 0.4575(9) 0.018(4) Uiso 1 1 d . . .
H13 H 0.8837 -0.1049 0.4791 0.022 Uiso 1 1 calc R . .
C14 C 0.725(2) -0.1825(19) 0.4279(8) 0.012(4) Uiso 1 1 d . . .
C15 C 0.613(2) -0.059(2) 0.4275(8) 0.014(4) Uiso 1 1 d . . .
C16 C 0.645(2) 0.076(2) 0.4457(9) 0.022(4) Uiso 1 1 d . . .
H16 H 0.7409 0.0927 0.4605 0.026 Uiso 1 1 calc R . .
C17 C 0.533(2) 0.189(2) 0.4423(9) 0.020(4) Uiso 1 1 d . . .
H17 H 0.5543 0.2844 0.4529 0.024 Uiso 1 1 calc R . .
C18 C 0.392(2) 0.158(2) 0.4232(9) 0.018(4) Uiso 1 1 d . . .
H18 H 0.3144 0.2318 0.4222 0.021 Uiso 1 1 calc R . .
C19 C 0.364(2) 0.015(2) 0.4046(9) 0.021(4) Uiso 1 1 d . . .
H19 H 0.2681 -0.0082 0.3912 0.025 Uiso 1 1 calc R . .
P1 P 0.3205(6) 0.3363(5) -0.0690(2) 0.0154(10) Uiso 1 1 d . . .
C21 C 0.220(2) 0.249(2) -0.1238(9) 0.017(4) Uiso 1 1 d . . .
C22 C 0.145(2) 0.117(2) -0.1089(9) 0.020(4) Uiso 1 1 d . . .
H22 H 0.1499 0.0684 -0.0703 0.024 Uiso 1 1 calc R . .
C23 C 0.065(2) 0.057(2) -0.1512(9) 0.020(4) Uiso 1 1 d . . .
H23 H 0.0151 -0.0334 -0.1415 0.024 Uiso 1 1 calc R . .
C24 C 0.055(2) 0.128(2) -0.2078(10) 0.024(4) Uiso 1 1 d . . .
H24 H -0.0022 0.0865 -0.2361 0.029 Uiso 1 1 calc R . .
C25 C 0.129(2) 0.258(2) -0.2222(10) 0.022(4) Uiso 1 1 d . . .
H25 H 0.1241 0.3049 -0.2610 0.026 Uiso 1 1 calc R . .
C26 C 0.212(2) 0.321(2) -0.1811(9) 0.021(4) Uiso 1 1 d . . .
H26 H 0.2630 0.4109 -0.1914 0.025 Uiso 1 1 calc R . .
C31 C 0.207(2) 0.501(2) -0.0596(9) 0.019(4) Uiso 1 1 d . . .
C32 C 0.066(2) 0.524(2) -0.0788(9) 0.021(4) Uiso 1 1 d . . .
H32 H 0.0224 0.4515 -0.0997 0.026 Uiso 1 1 calc R . .
C33 C -0.017(2) 0.652(2) -0.0689(9) 0.017(4) Uiso 1 1 d . . .
H33 H -0.1167 0.6649 -0.0823 0.021 Uiso 1 1 calc R . .
C34 C 0.045(2) 0.761(2) -0.0395(10) 0.026(5) Uiso 1 1 d . . .
H34 H -0.0099 0.8497 -0.0339 0.031 Uiso 1 1 calc R . .
C35 C 0.188(2) 0.739(2) -0.0186(10) 0.025(5) Uiso 1 1 d . . .
H35 H 0.2302 0.8120 0.0026 0.030 Uiso 1 1 calc R . .
C36 C 0.272(2) 0.612(2) -0.0276(9) 0.021(4) Uiso 1 1 d . . .
H36 H 0.3711 0.5987 -0.0131 0.025 Uiso 1 1 calc R . .
C41 C 0.495(2) 0.396(2) -0.1066(9) 0.017(4) Uiso 1 1 d . . .
C42 C 0.608(2) 0.290(2) -0.1084(9) 0.017(4) Uiso 1 1 d . . .
H42 H 0.5936 0.1939 -0.0888 0.021 Uiso 1 1 calc R . .
C43 C 0.741(2) 0.322(2) -0.1383(10) 0.025(5) Uiso 1 1 d . . .
H43 H 0.8186 0.2488 -0.1394 0.030 Uiso 1 1 calc R . .
C44 C 0.761(2) 0.460(2) -0.1663(9) 0.022(4) Uiso 1 1 d . . .
H44 H 0.8513 0.4813 -0.1878 0.027 Uiso 1 1 calc R . .
C45 C 0.651(3) 0.568(3) -0.1640(10) 0.027(5) Uiso 1 1 d . . .
H45 H 0.6657 0.6637 -0.1841 0.032 Uiso 1 1 calc R . .
C46 C 0.517(2) 0.537(2) -0.1317(10) 0.024(4) Uiso 1 1 d . . .
H46 H 0.4436 0.6133 -0.1274 0.029 Uiso 1 1 calc R . .
S1 S -0.0374(5) 0.1891(5) 0.3545(2) 0.0181(10) Uiso 1 1 d . . .
O4 O -0.1644(18) 0.2850(18) 0.3445(7) 0.031(4) Uiso 1 1 d . . .
O5 O -0.0440(16) 0.0392(15) 0.3360(6) 0.021(3) Uiso 1 1 d . . .
O6 O 0.0331(18) 0.1966(18) 0.4095(7) 0.031(4) Uiso 1 1 d . . .
C50 C 0.101(3) 0.270(3) 0.3002(11) 0.032(5) Uiso 1 1 d . . .
F1 F 0.0468(16) 0.2785(15) 0.2452(6) 0.036(3) Uiso 1 1 d . . .
F4 F 0.1310(19) 0.4066(19) 0.3103(8) 0.052(4) Uiso 1 1 d . . .
F5 F 0.2261(17) 0.1891(17) 0.3007(7) 0.043(4) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.996(19) . ?
Au1 P1 2.276(5) . ?
C1 C2 1.20(3) . ?
C2 C3 1.42(3) . ?
C3 N2 1.38(2) . ?
C3 C4 1.40(3) . ?
C4 N1 1.37(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.32(3) . ?
C5 N2 1.34(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.47(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 Re1 2.175(16) . ?
Re1 C9 1.91(2) . ?
Re1 C7 1.928(18) . ?
Re1 C8 1.94(2) . ?
Re1 N3 2.176(16) . ?
Re1 N4 2.185(16) . ?
C7 O1 1.16(2) . ?
C8 O2 1.13(3) . ?
C9 O3 1.14(2) . ?
N3 C10 1.33(3) . ?
N3 C14 1.35(2) . ?
N4 C15 1.33(2) . ?
N4 C19 1.36(3) . ?
C10 C11 1.40(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.40(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.48(2) . ?
C15 C16 1.37(3) . ?
C16 C17 1.41(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.44(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
P1 C31 1.81(2) . ?
P1 C21 1.82(2) . ?
P1 C41 1.83(2) . ?
C21 C22 1.39(3) . ?
C21 C26 1.41(3) . ?
C22 C23 1.38(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.37(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.34(3) . ?
C31 C36 1.45(3) . ?
C32 C33 1.40(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.39(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.39(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C46 1.37(3) . ?
C41 C42 1.37(3) . ?
C42 C43 1.38(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.36(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.41(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
S1 O4 1.418(17) . ?
S1 O6 1.434(17) . ?
S1 O5 1.468(15) . ?
S1 C50 1.84(3) . ?
C50 F4 1.32(3) . ?
C50 F5 1.32(3) . ?
C50 F1 1.36(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 P1 173.7(6) . . ?
C2 C1 Au1 173.6(18) . . ?
C1 C2 C3 178(2) . . ?
N2 C3 C4 104.2(17) . . ?
N2 C3 C2 124.3(18) . . ?
C4 C3 C2 131.5(19) . . ?
N1 C4 C3 109.6(18) . . ?
N1 C4 H4 125.2 . . ?
C3 C4 H4 125.2 . . ?
N1 C5 N2 111.4(17) . . ?
N1 C5 H5 124.3 . . ?
N2 C5 H5 124.3 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 N1 C4 106.2(17) . . ?
C5 N1 Re1 129.9(13) . . ?
C4 N1 Re1 123.2(13) . . ?
C5 N2 C3 108.6(16) . . ?
C5 N2 C6 125.8(17) . . ?
C3 N2 C6 125.6(16) . . ?
C9 Re1 C7 90.8(8) . . ?
C9 Re1 C8 90.5(9) . . ?
C7 Re1 C8 87.1(9) . . ?
C9 Re1 N1 176.5(7) . . ?
C7 Re1 N1 86.4(7) . . ?
C8 Re1 N1 91.4(8) . . ?
C9 Re1 N3 92.3(7) . . ?
C7 Re1 N3 172.8(7) . . ?
C8 Re1 N3 99.3(8) . . ?
N1 Re1 N3 90.2(6) . . ?
C9 Re1 N4 97.2(7) . . ?
C7 Re1 N4 98.8(7) . . ?
C8 Re1 N4 170.3(8) . . ?
N1 Re1 N4 81.2(6) . . ?
N3 Re1 N4 74.4(6) . . ?
O1 C7 Re1 171.2(16) . . ?
O2 C8 Re1 171(2) . . ?
O3 C9 Re1 176.4(17) . . ?
C10 N3 C14 117.9(17) . . ?
C10 N3 Re1 124.8(14) . . ?
C14 N3 Re1 116.8(12) . . ?
C15 N4 C19 122.1(17) . . ?
C15 N4 Re1 117.2(12) . . ?
C19 N4 Re1 119.9(13) . . ?
N3 C10 C11 123.0(19) . . ?
N3 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C10 118.7(19) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 118.2(19) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 120.5(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
N3 C14 C13 121.5(16) . . ?
N3 C14 C15 115.1(16) . . ?
C13 C14 C15 123.4(17) . . ?
N4 C15 C16 122.1(17) . . ?
N4 C15 C14 115.2(16) . . ?
C16 C15 C14 122.7(17) . . ?
C15 C16 C17 119.1(19) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 118.9(19) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 119.9(18) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N4 C19 C18 117.7(18) . . ?
N4 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C31 P1 C21 103.2(9) . . ?
C31 P1 C41 107.5(9) . . ?
C21 P1 C41 104.2(9) . . ?
C31 P1 Au1 112.9(7) . . ?
C21 P1 Au1 118.0(7) . . ?
C41 P1 Au1 110.2(6) . . ?
C22 C21 C26 120.5(19) . . ?
C22 C21 P1 120.8(15) . . ?
C26 C21 P1 118.6(15) . . ?
C23 C22 C21 118.9(19) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 121(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 118.7(19) . . ?
C25 C26 H26 120.7 . . ?
C21 C26 H26 120.7 . . ?
C32 C31 C36 118.4(19) . . ?
C32 C31 P1 124.3(16) . . ?
C36 C31 P1 117.2(15) . . ?
C31 C32 C33 122(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C34 C33 C32 120.6(19) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 119(2) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121(2) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 119.1(19) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C46 C41 C42 120.2(19) . . ?
C46 C41 P1 123.5(15) . . ?
C42 C41 P1 116.2(15) . . ?
C41 C42 C43 120.5(19) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 120(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 119(2) . . ?
C41 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
O4 S1 O6 114.9(10) . . ?
O4 S1 O5 118.0(9) . . ?
O6 S1 O5 114.5(9) . . ?
O4 S1 C50 102.4(10) . . ?
O6 S1 C50 103.8(11) . . ?
O5 S1 C50 99.9(10) . . ?
F4 C50 F5 110(2) . . ?
F4 C50 F1 106.8(19) . . ?
F5 C50 F1 107.4(19) . . ?
F4 C50 S1 110.6(17) . . ?
F5 C50 S1 111.0(17) . . ?
F1 C50 S1 111.1(16) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         7.266
_refine_diff_density_min         -3.995
_refine_diff_density_rms         0.444
_database_code_depnum_ccdc_archive 'CCDC 996047'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c332

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 Au F3 N4 O6.50 P Re S'
_chemical_formula_weight         1138.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0494(2)
_cell_length_b                   13.4519(2)
_cell_length_c                   22.5256(4)
_cell_angle_alpha                95.9470(10)
_cell_angle_beta                 99.8470(10)
_cell_angle_gamma                102.1570(10)
_cell_volume                     3768.28(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43821
_cell_measurement_theta_min      4.2246
_cell_measurement_theta_max      28.8471

_exptl_crystal_description       yellow
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    7.264
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.1796
_exptl_absorpt_correction_T_max  0.2979
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω rotations'
_diffrn_detector_area_resol_mean 16.0655
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72134
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         25.50
_reflns_number_total             13940
_reflns_number_gt                13238
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0156P)²+14.5338P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13940
_refine_ls_number_parameters     984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0525
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.797418(12) 0.213804(12) 0.599116(7) 0.01560(4) Uani 1 1 d . . .
Re1 Re 1.065724(12) 0.198631(12) 0.398590(7) 0.01328(4) Uani 1 1 d . . .
C1 C 1.1323(3) 0.0851(3) 0.40479(19) 0.0198(9) Uani 1 1 d . . .
C2 C 1.1012(3) 0.2031(3) 0.3191(2) 0.0187(9) Uani 1 1 d . . .
C3 C 0.9334(3) 0.1046(3) 0.35900(19) 0.0207(9) Uani 1 1 d . . .
O1 O 1.1780(3) 0.0211(2) 0.40849(16) 0.0312(8) Uani 1 1 d . . .
O2 O 1.1198(3) 0.2007(2) 0.27113(14) 0.0272(7) Uani 1 1 d . . .
O3 O 0.8550(3) 0.0479(3) 0.33470(15) 0.0334(8) Uani 1 1 d . . .
N1 N 1.2053(3) 0.3133(2) 0.44774(15) 0.0140(7) Uani 1 1 d . . .
N2 N 1.0145(3) 0.3427(3) 0.40379(15) 0.0146(7) Uani 1 1 d . . .
C4 C 1.3002(3) 0.2937(3) 0.46891(19) 0.0181(9) Uani 1 1 d . . .
H4 H 1.3097 0.2263 0.4590 0.022 Uiso 1 1 calc R . .
C5 C 1.3854(3) 0.3670(3) 0.5045(2) 0.0238(10) Uani 1 1 d . . .
H5 H 1.4512 0.3499 0.5194 0.029 Uiso 1 1 calc R . .
C6 C 1.3723(4) 0.4651(3) 0.5177(2) 0.0258(10) Uani 1 1 d . . .
H6 H 1.4291 0.5171 0.5421 0.031 Uiso 1 1 calc R . .
C7 C 1.2759(3) 0.4872(3) 0.4951(2) 0.0214(9) Uani 1 1 d . . .
H7 H 1.2660 0.5549 0.5035 0.026 Uiso 1 1 calc R . .
C8 C 1.1936(3) 0.4107(3) 0.46019(18) 0.0149(8) Uani 1 1 d . . .
C9 C 1.0875(3) 0.4267(3) 0.43432(18) 0.0160(8) Uani 1 1 d . . .
C10 C 1.0633(3) 0.5231(3) 0.4406(2) 0.0199(9) Uani 1 1 d . . .
H10 H 1.1162 0.5821 0.4609 0.024 Uiso 1 1 calc R . .
C11 C 0.9611(4) 0.5309(3) 0.4167(2) 0.0262(10) Uani 1 1 d . . .
H11 H 0.9428 0.5957 0.4208 0.031 Uiso 1 1 calc R . .
C12 C 0.8861(3) 0.4453(3) 0.3873(2) 0.0227(9) Uani 1 1 d . . .
H12 H 0.8152 0.4496 0.3713 0.027 Uiso 1 1 calc R . .
C13 C 0.9152(3) 0.3520(3) 0.38108(18) 0.0176(9) Uani 1 1 d . . .
H13 H 0.8633 0.2927 0.3601 0.021 Uiso 1 1 calc R . .
N3 N 1.0217(3) 0.1960(3) 0.48724(15) 0.0156(7) Uani 1 1 d . . .
N4 N 0.9235(3) 0.1993(3) 0.55860(16) 0.0169(7) Uani 1 1 d . . .
C14 C 1.0818(3) 0.1856(3) 0.5415(2) 0.0213(9) Uani 1 1 d . . .
H14 H 1.1533 0.1776 0.5473 0.026 Uiso 1 1 calc R . .
C15 C 1.0228(3) 0.1884(4) 0.5857(2) 0.0229(10) Uani 1 1 d . . .
H15 H 1.0458 0.1837 0.6275 0.028 Uiso 1 1 calc R . .
C16 C 0.9266(3) 0.2039(3) 0.49998(19) 0.0159(8) Uani 1 1 d . . .
H16 H 0.8684 0.2120 0.4707 0.019 Uiso 1 1 calc R . .
P1 P 0.66476(8) 0.23839(8) 0.64551(5) 0.0143(2) Uani 1 1 d . . .
C21 C 0.6624(3) 0.3731(3) 0.65600(18) 0.0166(8) Uani 1 1 d . . .
C22 C 0.7599(3) 0.4443(3) 0.6680(2) 0.0206(9) Uani 1 1 d . . .
H22 H 0.8244 0.4215 0.6702 0.025 Uiso 1 1 calc R . .
C23 C 0.7635(4) 0.5485(3) 0.6769(2) 0.0249(10) Uani 1 1 d . . .
H23 H 0.8306 0.5969 0.6860 0.030 Uiso 1 1 calc R . .
C24 C 0.6702(4) 0.5826(3) 0.6726(2) 0.0262(10) Uani 1 1 d . . .
H24 H 0.6728 0.6541 0.6779 0.031 Uiso 1 1 calc R . .
C25 C 0.5732(4) 0.5122(4) 0.6607(2) 0.0278(10) Uani 1 1 d . . .
H25 H 0.5089 0.5356 0.6579 0.033 Uiso 1 1 calc R . .
C26 C 0.5685(4) 0.4078(3) 0.6528(2) 0.0243(10) Uani 1 1 d . . .
H26 H 0.5013 0.3598 0.6451 0.029 Uiso 1 1 calc R . .
C31 C 0.6817(3) 0.2002(3) 0.72086(19) 0.0173(9) Uani 1 1 d . . .
C32 C 0.6770(3) 0.0960(3) 0.7245(2) 0.0227(9) Uani 1 1 d . . .
H32 H 0.6674 0.0488 0.6884 0.027 Uiso 1 1 calc R . .
C33 C 0.6862(4) 0.0619(4) 0.7805(2) 0.0283(11) Uani 1 1 d . . .
H33 H 0.6807 -0.0091 0.7828 0.034 Uiso 1 1 calc R . .
C34 C 0.7035(4) 0.1308(4) 0.8330(2) 0.0266(10) Uani 1 1 d . . .
H34 H 0.7115 0.1072 0.8715 0.032 Uiso 1 1 calc R . .
C35 C 0.7094(4) 0.2338(4) 0.8301(2) 0.0251(10) Uani 1 1 d . . .
H35 H 0.7210 0.2805 0.8666 0.030 Uiso 1 1 calc R . .
C36 C 0.6983(3) 0.2696(3) 0.7740(2) 0.0207(9) Uani 1 1 d . . .
H36 H 0.7019 0.3404 0.7720 0.025 Uiso 1 1 calc R . .
C41 C 0.5321(3) 0.1658(3) 0.6074(2) 0.0172(9) Uani 1 1 d . . .
C42 C 0.4525(3) 0.1364(4) 0.6410(2) 0.0254(10) Uani 1 1 d . . .
H42 H 0.4672 0.1557 0.6840 0.031 Uiso 1 1 calc R . .
C43 C 0.3533(4) 0.0797(4) 0.6117(2) 0.0342(12) Uani 1 1 d . . .
H43 H 0.2991 0.0603 0.6344 0.041 Uiso 1 1 calc R . .
C44 C 0.3316(4) 0.0507(4) 0.5495(2) 0.0306(11) Uani 1 1 d . . .
H44 H 0.2632 0.0101 0.5297 0.037 Uiso 1 1 calc R . .
C45 C 0.4095(4) 0.0805(3) 0.5156(2) 0.0269(10) Uani 1 1 d . . .
H45 H 0.3941 0.0616 0.4726 0.032 Uiso 1 1 calc R . .
C46 C 0.5100(3) 0.1382(3) 0.5450(2) 0.0217(9) Uani 1 1 d . . .
H46 H 0.5636 0.1586 0.5222 0.026 Uiso 1 1 calc R . .
Au2 Au 0.798946(12) 0.694010(12) 0.086751(7) 0.01406(4) Uani 1 1 d . . .
Re2 Re 1.059732(12) 0.711049(12) -0.117824(7) 0.01342(4) Uani 1 1 d . . .
C47 C 0.9238(4) 0.6198(3) -0.15548(19) 0.0211(9) Uani 1 1 d . . .
C48 C 1.0918(3) 0.7256(3) -0.1974(2) 0.0206(9) Uani 1 1 d . . .
C49 C 1.1226(3) 0.5947(3) -0.11918(19) 0.0190(9) Uani 1 1 d . . .
O4 O 0.8442(3) 0.5629(3) -0.17576(15) 0.0330(8) Uani 1 1 d . . .
O5 O 1.1086(3) 0.7305(3) -0.24542(14) 0.0298(8) Uani 1 1 d . . .
O6 O 1.1638(3) 0.5272(2) -0.11969(15) 0.0296(7) Uani 1 1 d . . .
N5 N 1.0132(3) 0.8569(3) -0.10443(15) 0.0142(7) Uani 1 1 d . . .
N6 N 1.2027(3) 0.8196(3) -0.06674(15) 0.0156(7) Uani 1 1 d . . .
C50 C 0.9154(3) 0.8711(3) -0.12566(19) 0.0184(9) Uani 1 1 d . . .
H50 H 0.8626 0.8149 -0.1493 0.022 Uiso 1 1 calc R . .
C51 C 0.8888(4) 0.9652(3) -0.1142(2) 0.0224(9) Uani 1 1 d . . .
H51 H 0.8187 0.9727 -0.1293 0.027 Uiso 1 1 calc R . .
C52 C 0.9657(4) 1.0472(3) -0.0807(2) 0.0226(10) Uani 1 1 d . . .
H52 H 0.9497 1.1124 -0.0731 0.027 Uiso 1 1 calc R . .
C53 C 1.0664(3) 1.0335(3) -0.05843(19) 0.0194(9) Uani 1 1 d . . .
H53 H 1.1204 1.0894 -0.0354 0.023 Uiso 1 1 calc R . .
C54 C 1.0879(3) 0.9371(3) -0.06996(18) 0.0158(8) Uani 1 1 d . . .
C55 C 1.1919(3) 0.9150(3) -0.04694(18) 0.0150(8) Uani 1 1 d . . .
C56 C 1.2746(3) 0.9852(3) -0.0067(2) 0.0221(9) Uani 1 1 d . . .
H56 H 1.2656 1.0513 0.0074 0.026 Uiso 1 1 calc R . .
C57 C 1.3698(4) 0.9580(4) 0.0125(2) 0.0258(10) Uani 1 1 d . . .
H57 H 1.4263 1.0045 0.0407 0.031 Uiso 1 1 calc R . .
C58 C 1.3819(3) 0.8625(3) -0.0096(2) 0.0236(10) Uani 1 1 d . . .
H58 H 1.4474 0.8430 0.0022 0.028 Uiso 1 1 calc R . .
C59 C 1.2971(3) 0.7958(3) -0.04944(19) 0.0198(9) Uani 1 1 d . . .
H59 H 1.3060 0.7305 -0.0652 0.024 Uiso 1 1 calc R . .
N7 N 1.0200(3) 0.6970(3) -0.02871(15) 0.0145(7) Uani 1 1 d . . .
C61 C 1.0208(3) 0.6650(3) 0.06596(19) 0.0206(9) Uani 1 1 d . . .
H61 H 1.0436 0.6496 0.1056 0.025 Uiso 1 1 calc R . .
C62 C 0.9267(3) 0.7022(3) -0.01335(18) 0.0162(8) Uani 1 1 d . . .
H62 H 0.8693 0.7178 -0.0399 0.019 Uiso 1 1 calc R . .
N8 N 0.9228(3) 0.6832(3) 0.04341(15) 0.0157(7) Uani 1 1 d . . .
C60 C 1.0791(3) 0.6729(3) 0.02173(19) 0.0202(9) Uani 1 1 d . . .
H60 H 1.1498 0.6631 0.0251 0.024 Uiso 1 1 calc R . .
P2 P 0.66505(8) 0.71194(8) 0.13388(5) 0.0144(2) Uani 1 1 d . . .
C71 C 0.6764(3) 0.6639(3) 0.20668(19) 0.0175(9) Uani 1 1 d . . .
C72 C 0.6644(3) 0.5585(4) 0.2074(2) 0.0229(9) Uani 1 1 d . . .
H72 H 0.6512 0.5133 0.1703 0.028 Uiso 1 1 calc R . .
C73 C 0.6715(4) 0.5195(4) 0.2621(2) 0.0277(10) Uani 1 1 d . . .
H73 H 0.6625 0.4477 0.2625 0.033 Uiso 1 1 calc R . .
C74 C 0.6919(4) 0.5856(4) 0.3161(2) 0.0300(11) Uani 1 1 d . . .
H74 H 0.6965 0.5588 0.3536 0.036 Uiso 1 1 calc R . .
C75 C 0.7057(4) 0.6901(4) 0.3162(2) 0.0286(11) Uani 1 1 d . . .
H75 H 0.7208 0.7349 0.3536 0.034 Uiso 1 1 calc R . .
C76 C 0.6976(3) 0.7300(4) 0.2614(2) 0.0227(9) Uani 1 1 d . . .
H76 H 0.7065 0.8019 0.2613 0.027 Uiso 1 1 calc R . .
C81 C 0.6637(3) 0.8461(3) 0.15031(18) 0.0173(9) Uani 1 1 d . . .
C82 C 0.7607(3) 0.9175(3) 0.1675(2) 0.0220(9) Uani 1 1 d . . .
H82 H 0.8256 0.8959 0.1679 0.026 Uiso 1 1 calc R . .
C83 C 0.7637(4) 1.0201(4) 0.1840(2) 0.0268(10) Uani 1 1 d . . .
H83 H 0.8306 1.0682 0.1969 0.032 Uiso 1 1 calc R . .
C84 C 0.6703(4) 1.0530(4) 0.1818(2) 0.0285(11) Uani 1 1 d . . .
H84 H 0.6728 1.1237 0.1929 0.034 Uiso 1 1 calc R . .
C85 C 0.5729(4) 0.9828(4) 0.1635(2) 0.0325(11) Uani 1 1 d . . .
H85 H 0.5084 1.0056 0.1614 0.039 Uiso 1 1 calc R . .
C86 C 0.5690(4) 0.8796(3) 0.1480(2) 0.0254(10) Uani 1 1 d . . .
H86 H 0.5019 0.8315 0.1359 0.030 Uiso 1 1 calc R . .
C91 C 0.5343(3) 0.6453(3) 0.08970(18) 0.0155(8) Uani 1 1 d . . .
C92 C 0.4526(3) 0.5979(3) 0.1175(2) 0.0221(9) Uani 1 1 d . . .
H92 H 0.4643 0.6000 0.1605 0.027 Uiso 1 1 calc R . .
C93 C 0.3545(4) 0.5478(3) 0.0816(2) 0.0267(10) Uani 1 1 d . . .
H93 H 0.2991 0.5147 0.1001 0.032 Uiso 1 1 calc R . .
C94 C 0.3363(4) 0.5454(3) 0.0194(2) 0.0262(10) Uani 1 1 d . . .
H94 H 0.2685 0.5110 -0.0047 0.031 Uiso 1 1 calc R . .
C95 C 0.4171(4) 0.5935(3) -0.0082(2) 0.0237(10) Uani 1 1 d . . .
H95 H 0.4043 0.5926 -0.0511 0.028 Uiso 1 1 calc R . .
C96 C 0.5164(3) 0.6426(3) 0.02692(19) 0.0190(9) Uani 1 1 d . . .
H96 H 0.5720 0.6743 0.0081 0.023 Uiso 1 1 calc R . .
S1 S 0.39098(9) 0.21426(9) 0.11174(5) 0.0215(2) Uani 1 1 d . . .
O7 O 0.3005(2) 0.2315(3) 0.07132(14) 0.0281(7) Uani 1 1 d . . .
O8 O 0.3734(3) 0.1135(2) 0.13060(15) 0.0332(8) Uani 1 1 d . . .
O9 O 0.4923(3) 0.2482(4) 0.09521(18) 0.0487(11) Uani 1 1 d . . .
C97 C 0.4003(4) 0.2978(4) 0.1820(2) 0.0321(11) Uani 1 1 d . . .
F1 F 0.3134(3) 0.2688(3) 0.20568(15) 0.0551(10) Uani 1 1 d . . .
F2 F 0.4095(3) 0.3938(2) 0.17379(17) 0.0642(11) Uani 1 1 d . . .
F3 F 0.4839(2) 0.2935(2) 0.22363(14) 0.0461(8) Uani 1 1 d . . .
S2 S 0.38612(9) 0.72934(9) 0.60213(5) 0.0276(3) Uani 1 1 d . . .
O10 O 0.2964(3) 0.7623(5) 0.5772(3) 0.110(3) Uani 1 1 d . . .
O11 O 0.4512(6) 0.7074(4) 0.5596(3) 0.104(2) Uani 1 1 d . . .
O12 O 0.3685(3) 0.6533(2) 0.64125(16) 0.0329(8) Uani 1 1 d . . .
C98 C 0.4736(6) 0.8404(4) 0.6486(3) 0.0563(18) Uani 1 1 d . . .
F4 F 0.5008(3) 0.9156(2) 0.61573(15) 0.0522(9) Uani 1 1 d . . .
F5 F 0.5630(4) 0.8185(4) 0.6747(3) 0.146(3) Uani 1 1 d . . .
F6 F 0.4327(8) 0.8753(4) 0.6919(2) 0.167(4) Uani 1 1 d . . .
O13 O 0.9992(3) 0.2479(4) 0.74070(19) 0.0602(13) Uani 1 1 d . . .
C100 C 1.0089(4) 0.3390(5) 0.7638(3) 0.0474(17) Uani 1 1 d . . .
H10A H 1.0631 0.3530 0.8020 0.057 Uiso 1 1 calc R . .
H10B H 0.9401 0.3448 0.7750 0.057 Uiso 1 1 calc R . .
C101 C 1.0394(6) 0.4208(7) 0.7269(3) 0.070(2) Uani 1 1 d . . .
H10C H 1.1137 0.4263 0.7224 0.105 Uiso 1 1 calc R . .
H10D H 1.0324 0.4864 0.7471 0.105 Uiso 1 1 calc R . .
H10E H 0.9924 0.4040 0.6866 0.105 Uiso 1 1 calc R . .
C103 C 0.9681(4) 0.0762(4) 0.7406(2) 0.0373(13) Uani 1 1 d . . .
H10F H 0.9079 0.0606 0.7059 0.056 Uiso 1 1 calc R . .
H10G H 0.9601 0.0210 0.7659 0.056 Uiso 1 1 calc R . .
H10H H 1.0352 0.0818 0.7258 0.056 Uiso 1 1 calc R . .
C102 C 0.9699(4) 0.1735(4) 0.7769(2) 0.0395(13) Uani 1 1 d . . .
H10I H 0.8985 0.1740 0.7861 0.047 Uiso 1 1 calc R . .
H10J H 1.0226 0.1852 0.8157 0.047 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N4 2.048(3) . ?
Au1 P1 2.2330(10) . ?
Re1 C1 1.915(4) . ?
Re1 C3 1.923(4) . ?
Re1 C2 1.928(4) . ?
Re1 N1 2.166(3) . ?
Re1 N3 2.172(3) . ?
Re1 N2 2.177(3) . ?
C1 O1 1.149(5) . ?
C2 O2 1.146(5) . ?
C3 O3 1.150(5) . ?
N1 C4 1.339(5) . ?
N1 C8 1.357(5) . ?
N2 C13 1.346(5) . ?
N2 C9 1.350(5) . ?
C4 C5 1.386(6) . ?
C5 C6 1.374(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.476(6) . ?
C9 C10 1.396(6) . ?
C10 C11 1.380(6) . ?
C11 C12 1.367(7) . ?
C12 C13 1.386(6) . ?
N3 C16 1.343(5) . ?
N3 C14 1.373(5) . ?
N4 C16 1.335(5) . ?
N4 C15 1.379(5) . ?
C14 C15 1.360(6) . ?
P1 C21 1.811(4) . ?
P1 C41 1.814(4) . ?
P1 C31 1.815(4) . ?
C21 C22 1.387(6) . ?
C21 C26 1.393(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.385(6) . ?
C31 C36 1.394(6) . ?
C31 C32 1.402(6) . ?
C32 C33 1.382(6) . ?
C33 C34 1.380(7) . ?
C34 C35 1.381(7) . ?
C35 C36 1.394(6) . ?
C41 C46 1.379(6) . ?
C41 C42 1.404(6) . ?
C42 C43 1.371(7) . ?
C43 C44 1.379(7) . ?
C44 C45 1.391(7) . ?
C45 C46 1.389(6) . ?
Au2 N8 2.048(3) . ?
Au2 P2 2.2354(10) . ?
Re2 C49 1.914(4) . ?
Re2 C48 1.929(5) . ?
Re2 C47 1.931(4) . ?
Re2 N6 2.170(3) . ?
Re2 N7 2.174(3) . ?
Re2 N5 2.180(3) . ?
C47 O4 1.141(5) . ?
C48 O5 1.145(5) . ?
C49 O6 1.148(5) . ?
N5 C50 1.344(5) . ?
N5 C54 1.357(5) . ?
N6 C59 1.342(5) . ?
N6 C55 1.358(5) . ?
C50 C51 1.392(6) . ?
C51 C52 1.376(6) . ?
C52 C53 1.381(6) . ?
C53 C54 1.392(6) . ?
C54 C55 1.470(6) . ?
C55 C56 1.392(6) . ?
C56 C57 1.379(6) . ?
C57 C58 1.381(6) . ?
C58 C59 1.382(6) . ?
N7 C62 1.334(5) . ?
N7 C60 1.369(5) . ?
C61 C60 1.353(6) . ?
C61 N8 1.375(5) . ?
C62 N8 1.337(5) . ?
P2 C81 1.809(4) . ?
P2 C91 1.815(4) . ?
P2 C71 1.818(4) . ?
C71 C76 1.393(6) . ?
C71 C72 1.395(6) . ?
C72 C73 1.384(6) . ?
C73 C74 1.381(7) . ?
C74 C75 1.379(7) . ?
C75 C76 1.392(6) . ?
C81 C82 1.385(6) . ?
C81 C86 1.397(6) . ?
C82 C83 1.382(6) . ?
C83 C84 1.376(7) . ?
C84 C85 1.383(7) . ?
C85 C86 1.384(7) . ?
C91 C96 1.389(6) . ?
C91 C92 1.401(6) . ?
C92 C93 1.384(6) . ?
C93 C94 1.377(7) . ?
C94 C95 1.392(7) . ?
C95 C96 1.386(6) . ?
S1 O9 1.430(4) . ?
S1 O7 1.438(3) . ?
S1 O8 1.446(3) . ?
S1 C97 1.815(5) . ?
C97 F2 1.307(6) . ?
C97 F3 1.327(6) . ?
C97 F1 1.336(6) . ?
S2 O10 1.389(4) . ?
S2 O12 1.426(3) . ?
S2 O11 1.433(5) . ?
S2 C98 1.783(6) . ?
C98 F6 1.284(9) . ?
C98 F5 1.319(9) . ?
C98 F4 1.338(6) . ?
O13 C100 1.252(7) . ?
O13 C102 1.389(7) . ?
C100 C101 1.476(8) . ?
C103 C102 1.463(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Au1 P1 176.87(10) . . ?
C1 Re1 C3 89.49(18) . . ?
C1 Re1 C2 87.37(17) . . ?
C3 Re1 C2 87.22(17) . . ?
C1 Re1 N1 95.12(15) . . ?
C3 Re1 N1 174.20(15) . . ?
C2 Re1 N1 96.49(15) . . ?
C1 Re1 N3 94.30(15) . . ?
C3 Re1 N3 92.05(15) . . ?
C2 Re1 N3 178.17(15) . . ?
N1 Re1 N3 84.11(12) . . ?
C1 Re1 N2 169.81(15) . . ?
C3 Re1 N2 100.26(16) . . ?
C2 Re1 N2 96.00(15) . . ?
N1 Re1 N2 74.97(12) . . ?
N3 Re1 N2 82.48(12) . . ?
O1 C1 Re1 175.8(4) . . ?
O2 C2 Re1 176.7(4) . . ?
O3 C3 Re1 179.0(4) . . ?
C4 N1 C8 118.0(3) . . ?
C4 N1 Re1 124.6(3) . . ?
C8 N1 Re1 117.3(3) . . ?
C13 N2 C9 118.8(4) . . ?
C13 N2 Re1 124.6(3) . . ?
C9 N2 Re1 116.5(3) . . ?
N1 C4 C5 123.2(4) . . ?
C6 C5 C4 118.3(4) . . ?
C5 C6 C7 119.3(4) . . ?
C6 C7 C8 119.8(4) . . ?
N1 C8 C7 121.4(4) . . ?
N1 C8 C9 114.9(3) . . ?
C7 C8 C9 123.8(4) . . ?
N2 C9 C10 121.4(4) . . ?
N2 C9 C8 116.2(4) . . ?
C10 C9 C8 122.4(4) . . ?
C11 C10 C9 118.8(4) . . ?
C12 C11 C10 119.8(4) . . ?
C11 C12 C13 119.0(4) . . ?
N2 C13 C12 122.1(4) . . ?
C16 N3 C14 105.1(3) . . ?
C16 N3 Re1 126.1(3) . . ?
C14 N3 Re1 128.9(3) . . ?
C16 N4 C15 106.3(3) . . ?
C16 N4 Au1 125.7(3) . . ?
C15 N4 Au1 127.9(3) . . ?
C15 C14 N3 109.3(4) . . ?
C14 C15 N4 107.2(4) . . ?
N4 C16 N3 112.1(3) . . ?
C21 P1 C41 108.00(19) . . ?
C21 P1 C31 106.44(19) . . ?
C41 P1 C31 104.43(19) . . ?
C21 P1 Au1 110.77(13) . . ?
C41 P1 Au1 115.27(14) . . ?
C31 P1 Au1 111.39(14) . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 P1 117.4(3) . . ?
C26 C21 P1 123.4(3) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 120.4(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 120.6(4) . . ?
C25 C26 C21 119.9(4) . . ?
C36 C31 C32 119.8(4) . . ?
C36 C31 P1 122.8(3) . . ?
C32 C31 P1 117.3(3) . . ?
C33 C32 C31 120.0(4) . . ?
C34 C33 C32 120.1(4) . . ?
C33 C34 C35 120.5(4) . . ?
C34 C35 C36 120.3(4) . . ?
C35 C36 C31 119.3(4) . . ?
C46 C41 C42 119.8(4) . . ?
C46 C41 P1 119.7(3) . . ?
C42 C41 P1 120.4(3) . . ?
C43 C42 C41 119.8(5) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C45 120.3(4) . . ?
C46 C45 C44 119.4(5) . . ?
C41 C46 C45 120.2(4) . . ?
N8 Au2 P2 177.93(10) . . ?
C49 Re2 C48 87.53(17) . . ?
C49 Re2 C47 88.63(18) . . ?
C48 Re2 C47 89.61(18) . . ?
C49 Re2 N6 95.38(15) . . ?
C48 Re2 N6 96.37(15) . . ?
C47 Re2 N6 172.93(15) . . ?
C49 Re2 N7 93.99(15) . . ?
C48 Re2 N7 178.34(15) . . ?
C47 Re2 N7 89.76(15) . . ?
N6 Re2 N7 84.15(12) . . ?
C49 Re2 N5 169.95(15) . . ?
C48 Re2 N5 95.57(15) . . ?
C47 Re2 N5 100.92(15) . . ?
N6 Re2 N5 74.81(12) . . ?
N7 Re2 N5 83.04(12) . . ?
O4 C47 Re2 176.8(4) . . ?
O5 C48 Re2 177.4(4) . . ?
O6 C49 Re2 177.6(4) . . ?
C50 N5 C54 118.6(3) . . ?
C50 N5 Re2 124.6(3) . . ?
C54 N5 Re2 116.7(3) . . ?
C59 N6 C55 118.7(4) . . ?
C59 N6 Re2 124.3(3) . . ?
C55 N6 Re2 116.8(3) . . ?
N5 C50 C51 122.3(4) . . ?
C52 C51 C50 119.0(4) . . ?
C51 C52 C53 119.3(4) . . ?
C52 C53 C54 119.4(4) . . ?
N5 C54 C53 121.4(4) . . ?
N5 C54 C55 115.5(3) . . ?
C53 C54 C55 123.1(4) . . ?
N6 C55 C56 121.1(4) . . ?
N6 C55 C54 115.6(3) . . ?
C56 C55 C54 123.3(4) . . ?
C57 C56 C55 119.4(4) . . ?
C56 C57 C58 119.3(4) . . ?
C57 C58 C59 118.8(4) . . ?
N6 C59 C58 122.6(4) . . ?
C62 N7 C60 104.9(3) . . ?
C62 N7 Re2 126.2(3) . . ?
C60 N7 Re2 128.7(3) . . ?
C60 C61 N8 108.0(4) . . ?
N7 C62 N8 112.8(3) . . ?
C62 N8 C61 105.2(3) . . ?
C62 N8 Au2 125.2(3) . . ?
C61 N8 Au2 129.4(3) . . ?
C61 C60 N7 109.1(4) . . ?
C81 P2 C91 107.45(19) . . ?
C81 P2 C71 106.03(19) . . ?
C91 P2 C71 106.19(19) . . ?
C81 P2 Au2 110.71(14) . . ?
C91 P2 Au2 113.24(14) . . ?
C71 P2 Au2 112.79(13) . . ?
C76 C71 C72 119.6(4) . . ?
C76 C71 P2 121.4(3) . . ?
C72 C71 P2 119.0(3) . . ?
C73 C72 C71 120.3(4) . . ?
C74 C73 C72 119.7(4) . . ?
C75 C74 C73 120.7(4) . . ?
C74 C75 C76 120.1(4) . . ?
C75 C76 C71 119.6(4) . . ?
C82 C81 C86 119.1(4) . . ?
C82 C81 P2 118.3(3) . . ?
C86 C81 P2 122.5(3) . . ?
C83 C82 C81 120.4(4) . . ?
C84 C83 C82 120.5(4) . . ?
C83 C84 C85 119.8(4) . . ?
C84 C85 C86 120.3(4) . . ?
C85 C86 C81 120.0(4) . . ?
C96 C91 C92 120.1(4) . . ?
C96 C91 P2 118.3(3) . . ?
C92 C91 P2 121.6(3) . . ?
C93 C92 C91 119.1(4) . . ?
C94 C93 C92 120.9(4) . . ?
C93 C94 C95 120.0(4) . . ?
C96 C95 C94 119.9(4) . . ?
C95 C96 C91 119.9(4) . . ?
O9 S1 O7 115.5(2) . . ?
O9 S1 O8 114.7(2) . . ?
O7 S1 O8 114.0(2) . . ?
O9 S1 C97 103.9(3) . . ?
O7 S1 C97 104.3(2) . . ?
O8 S1 C97 102.4(2) . . ?
F2 C97 F3 107.6(4) . . ?
F2 C97 F1 108.2(5) . . ?
F3 C97 F1 107.0(4) . . ?
F2 C97 S1 112.1(4) . . ?
F3 C97 S1 111.4(4) . . ?
F1 C97 S1 110.4(3) . . ?
O10 S2 O12 115.6(3) . . ?
O10 S2 O11 114.5(4) . . ?
O12 S2 O11 113.3(3) . . ?
O10 S2 C98 105.0(4) . . ?
O12 S2 C98 106.1(2) . . ?
O11 S2 C98 100.3(4) . . ?
F6 C98 F5 106.4(7) . . ?
F6 C98 F4 108.8(5) . . ?
F5 C98 F4 107.0(6) . . ?
F6 C98 S2 112.4(6) . . ?
F5 C98 S2 110.6(5) . . ?
F4 C98 S2 111.5(4) . . ?
C100 O13 C102 115.9(5) . . ?
O13 C100 C101 117.8(7) . . ?
O13 C102 C103 104.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.113

##################################################END
_database_code_depnum_ccdc_archive 'CCDC 996048'
